Ligand profile

ZINC72174470

Virtual-screening candidate from ZINC.

Bound to: VK055_0034 — CDP-diacylglycerol--glycerol-3-phosphate 3-phosphatidyltransferase

Via homolog UniProt O14735 Formula C₁₉H₂₀N₈
Tanimoto 0.51
Mol. weight 360.43 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC72174470
UniProt (similar protein)
O14735
Tanimoto
0.507
Target protein
VK055_0034

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 360.43 Da
LogP (Crippen) 2.73
H-bond donors 2
H-bond acceptors 8
TPSA 93.44 Ų
Rotatable bonds 7
Aromatic rings 4 / 4
Heavy atoms 27
Fraction sp³ C 0.21
Formula C₁₉H₂₀N₈

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 93.4
  • −1 ≤ LogP ≤ 5 2.73
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 360.4
  • LogP ≤ 5 2.73
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 93.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1ncc2c(NCCCNc3cccnc3)nc(-c3cccnc3)nc21
InChI 
InChI=1S/C19H20N8/c1-27-19-16(13-24-27)18(25-17(26-19)14-5-2-7-20-11-14)23-10-4-9-22-15-6-3-8-21-12-15/h2-3,5-8,11-13,22H,4,9-10H2,1H3,(H,23,25,26)
InChIKey 
GDHXNBJLGUJDLG-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
DXH
Homolog
O14735

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_0034.

ChEMBL 3

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 5

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)